N,N-Diethyl-N-methyl-2-((4-(2-(octyloxy)benzamido)benzoyl)oxy)ethanaminium bromide

Introduction

CAS No. :	26095-59-0	MDL No. :	MFCD00211142
Formula :	C29H43BrN2O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	VWZPIJGXYWHBOW-UHFFFAOYSA-N
M.W :	563.57	Pubchem ID :	72092
Synonyms :	Octylonium bromide;SP63;Octylonium;Otilonium (bromide)	Chemical Name :	N,N-Diethyl-N-methyl-2-((4-(2-(octyloxy)benzamido)benzoyl)oxy)ethanaminium bromide

Physicochemical Properties

Num. heavy atoms :	36
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.52
Num. rotatable bonds :	18
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	152.22
TPSA :	64.63 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.23 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-1.09
Log Po/w (XLOGP3) :	7.76
Log Po/w (WLOGP) :	3.13
Log Po/w (MLOGP) :	1.1
Log Po/w (SILICOS-IT) :	6.35
Consensus Log Po/w :	3.45

Druglikeness

Lipinski :	1.0
Ghose :	None
Veber :	1.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-7.28
Solubility :	0.0000295 mg/ml ; 0.0000000523 mol/l
Class :	Poorly soluble
Log S (Ali) :	-8.96
Solubility :	0.000000617 mg/ml ; 0.0000000011 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-10.24
Solubility :	0.0000000324 mg/ml ; 0.0000000001 mol/l
Class :	Insoluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	3.91

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280	UN#:	N/A
Hazard Statements:	H302-H312-H332	Packing Group:	N/A
GHS Pictogram:

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